InAg5BiO6

高熵材料 HEA

MP-ID: mp-3293857 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

InAg5BiO6

MP-ID

mp-3293857

Elements

Sites

Density

8.2364

g/cm³

Volume

193.37

Å³

Cell a

5.8962

Cell b

5.8962

Cell c

6.4226

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.37	5.1063	8.7	(1,0,-1,0)
22.24	3.9970	14.8	(1,0,-1,1)
27.78	3.2113	14.6	(0,0,0,2)
30.32	2.9481	39.4	(2,-1,-1,0)
32.95	2.7184	100.0	(1,0,-1,2)
33.44	2.6793	63.8	(2,-1,-1,1)
35.15	2.5531	35.3	(2,0,-2,0)
37.92	2.3726	78.0	(2,0,-2,1)
45.38	1.9985	1.9	(2,0,-2,2)
45.97	1.9744	1.6	(1,0,-1,3)
47.09	1.9300	1.7	(3,-1,-2,0)
49.30	1.8484	3.5	(3,-1,-2,1)
52.85	1.7323	33.9	(2,-1,-1,3)
53.86	1.7021	4.3	(0,3,-3,0)
53.86	1.7021	8.6	(3,0,-3,0)
55.55	1.6542	45.8	(3,-1,-2,2)
55.88	1.6453	17.2	(3,0,-3,1)
56.06	1.6405	18.1	(2,0,-2,3)
57.39	1.6057	10.3	(0,0,0,4)
63.07	1.4741	23.1	(4,-2,-2,0)
66.28	1.4101	9.3	(2,-1,-1,4)
67.76	1.3830	1.3	(3,1,-4,1)
69.11	1.3592	6.3	(2,0,-2,4)
70.26	1.3397	9.8	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-0.74612

eV/atom

Energy/atom

-17.95346

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.9535

eV/atom

Volume/atom

14.87

Å³

c/a Ratio

1.0893

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0047

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1190

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3031

J/mol·K

Ω Parameter

7.9048

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.707%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7586

smaller = more stable mixing

VEC

6.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.677

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8072

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkov

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293857

Reference Citation

The crystal structure and related material properties of InAg5BiO6 were obtained from the Materials Project database (MP-ID: mp-3293857, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_InAg5BiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89623496
_cell_length_b   5.89623511
_cell_length_c   6.42264220
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999919
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAg5BiO6
_chemical_formula_sum   'In1 Ag5 Bi1 O6'
_cell_volume   193.37215544
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  In  In0  1  0.33333300  0.66666700  0.50000000  1.0
  Ag  Ag1  1  0.00000000  0.00000000  0.22928013  1.0
  Ag  Ag2  1  0.00310846  0.50155473  0.00000000  1.0
  Ag  Ag3  1  0.49844527  0.99689154  0.00000000  1.0
  Ag  Ag4  1  0.00000000  0.00000000  0.77071987  1.0
  Ag  Ag5  1  0.49844527  0.50155473  0.00000000  1.0
  Bi  Bi6  1  0.66666700  0.33333300  0.50000000  1.0
  O  O7  1  0.61737687  0.62216384  0.30980521  1.0
  O  O8  1  0.37783616  0.38262313  0.69019479  1.0
  O  O9  1  0.00478697  0.62216384  0.69019479  1.0
  O  O10  1  0.61737687  0.99521303  0.69019479  1.0
  O  O11  1  0.00478697  0.38262313  0.30980521  1.0
  O  O12  1  0.37783616  0.99521303  0.30980521  1.0

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